#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:09:07 +0200 (vie 06 de may de 2016) $
#$Revision: 182774 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7055376
loop_
_publ_author_name
'Indoria, Shikha'
'Lobana, Tarlok S.'
'Sood, Henna'
'Arora, Daljit S.'
'Hundal, Geeta'
'Jasinski, Jerry P.'
_publ_section_title
;
 Synthesis, spectroscopy, structures and antimicrobial activity of
 mixed-ligand zinc(ii) complexes of 5-nitro-salicylaldehyde
 thiosemicarbazones
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              3642
_journal_paper_doi               10.1039/C5NJ02822A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         '4(C18 H14 N6 O3 S Zn), C O'
_chemical_formula_sum            'C73 H60 N24 O13 S4 Zn4'
_chemical_formula_weight         1871.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.147(14)
_cell_angle_beta                 92.137(16)
_cell_angle_gamma                98.310(15)
_cell_formula_units_Z            1
_cell_length_a                   10.550(3)
_cell_length_b                   12.969(4)
_cell_length_c                   14.219(4)
_cell_measurement_reflns_used    8231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.34
_cell_volume                     1869.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25644
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bolock
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                6538
_reflns_number_total             7552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02822a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055375--7055380.cif.
;
_cod_original_cell_volume        1869.5(9)
_cod_database_code               7055376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1282(3) 0.9884(2) 0.21694(19) 0.0212(6) Uani 1 1 d .
H1 H 0.0787 1.0371 0.2493 0.025 Uiso 1 1 calc R
C2 C 0.0758(3) 0.8812(2) 0.19033(19) 0.0254(6) Uani 1 1 d .
H2 H -0.0080 0.8581 0.2032 0.030 Uiso 1 1 calc R
C3 C 0.1511(3) 0.8092(2) 0.1439(2) 0.0282(7) Uani 1 1 d .
H3 H 0.1182 0.7365 0.1250 0.034 Uiso 1 1 calc R
C4 C 0.2757(3) 0.8456(2) 0.12576(19) 0.0244(6) Uani 1 1 d .
H4 H 0.3276 0.7978 0.0953 0.029 Uiso 1 1 calc R
C5 C 0.3221(3) 0.9549(2) 0.15376(17) 0.0179(5) Uani 1 1 d .
C6 C 0.4544(3) 1.0020(2) 0.13602(17) 0.0190(5) Uani 1 1 d .
C7 C 0.5428(3) 0.9394(2) 0.09211(19) 0.0248(6) Uani 1 1 d .
H7 H 0.5218 0.8651 0.0743 0.030 Uiso 1 1 calc R
C8 C 0.6614(3) 0.9889(2) 0.0755(2) 0.0291(7) Uani 1 1 d .
H8 H 0.7219 0.9484 0.0471 0.035 Uiso 1 1 calc R
C9 C 0.6898(3) 1.1003(2) 0.10158(19) 0.0267(6) Uani 1 1 d .
H9 H 0.7693 1.1353 0.0907 0.032 Uiso 1 1 calc R
C10 C 0.5981(3) 1.1578(2) 0.14396(19) 0.0244(6) Uani 1 1 d .
H10 H 0.6168 1.2323 0.1606 0.029 Uiso 1 1 calc R
C11 C 0.2705(2) 1.2957(2) 0.07696(18) 0.0178(5) Uani 1 1 d .
C12 C 0.2216(3) 1.2866(2) -0.01978(19) 0.0255(6) Uani 1 1 d .
H12 H 0.1749 1.2216 -0.0539 0.031 Uiso 1 1 calc R
C13 C 0.2408(3) 1.3703(2) -0.06467(19) 0.0261(6) Uani 1 1 d .
H13 H 0.2096 1.3613 -0.1285 0.031 Uiso 1 1 calc R
C14 C 0.3073(3) 1.4684(2) -0.01361(18) 0.0214(6) Uani 1 1 d .
C15 C 0.3518(3) 1.4828(2) 0.08215(18) 0.0198(6) Uani 1 1 d .
H15 H 0.3927 1.5501 0.1161 0.024 Uiso 1 1 calc R
C16 C 0.3364(2) 1.3982(2) 0.12891(17) 0.0165(5) Uani 1 1 d .
C17 C 0.3823(2) 1.42340(19) 0.22946(18) 0.0158(5) Uani 1 1 d .
H17 H 0.4103 1.4952 0.2592 0.019 Uiso 1 1 calc R
C18 C 0.4198(2) 1.33003(19) 0.43421(17) 0.0156(5) Uani 1 1 d .
C19 C 0.7504(3) 0.3253(2) 0.4569(2) 0.0293(7) Uani 1 1 d .
H19 H 0.7257 0.2524 0.4520 0.035 Uiso 1 1 calc R
C20 C 0.7284(3) 0.3667(3) 0.3770(2) 0.0337(7) Uani 1 1 d .
H20 H 0.6911 0.3219 0.3190 0.040 Uiso 1 1 calc R
C21 C 0.7625(3) 0.4743(3) 0.3846(2) 0.0347(7) Uani 1 1 d .
H21 H 0.7485 0.5038 0.3320 0.042 Uiso 1 1 calc R
C22 C 0.8174(3) 0.5378(2) 0.4710(2) 0.0281(6) Uani 1 1 d .
H22 H 0.8407 0.6112 0.4778 0.034 Uiso 1 1 calc R
C23 C 0.8382(2) 0.4923(2) 0.54827(19) 0.0198(6) Uani 1 1 d .
C24 C 0.8976(2) 0.5556(2) 0.6441(2) 0.0202(6) Uani 1 1 d .
C25 C 0.9481(3) 0.6642(2) 0.6617(2) 0.0299(7) Uani 1 1 d .
H25 H 0.9435 0.7011 0.6130 0.036 Uiso 1 1 calc R
C26 C 1.0051(3) 0.7162(2) 0.7525(2) 0.0357(8) Uani 1 1 d .
H26 H 1.0390 0.7887 0.7657 0.043 Uiso 1 1 calc R
C27 C 1.0112(3) 0.6594(2) 0.8234(2) 0.0338(7) Uani 1 1 d .
H27 H 1.0500 0.6926 0.8848 0.041 Uiso 1 1 calc R
C28 C 0.9582(3) 0.5520(2) 0.8008(2) 0.0272(6) Uani 1 1 d .
H28 H 0.9617 0.5138 0.8486 0.033 Uiso 1 1 calc R
C29 C 0.5752(2) 0.24374(19) 0.70253(18) 0.0167(5) Uani 1 1 d .
C30 C 0.4555(2) 0.2648(2) 0.73968(18) 0.0196(5) Uani 1 1 d .
H30 H 0.4476 0.3351 0.7693 0.023 Uiso 1 1 calc R
C31 C 0.3513(2) 0.1860(2) 0.73372(18) 0.0206(6) Uani 1 1 d .
H31 H 0.2753 0.2025 0.7602 0.025 Uiso 1 1 calc R
C32 C 0.3615(2) 0.0811(2) 0.68723(18) 0.0189(5) Uani 1 1 d .
C33 C 0.4733(2) 0.0563(2) 0.64435(18) 0.0188(5) Uani 1 1 d .
H33 H 0.4767 -0.0139 0.6117 0.023 Uiso 1 1 calc R
C34 C 0.5804(2) 0.1352(2) 0.64961(18) 0.0161(5) Uani 1 1 d .
C35 C 0.6941(2) 0.09887(19) 0.60636(17) 0.0160(5) Uani 1 1 d .
H35 H 0.6877 0.0269 0.5750 0.019 Uiso 1 1 calc R
C36 C 1.0171(3) 0.1666(2) 0.58895(19) 0.0203(6) Uani 1 1 d .
C37 C 1.0000 1.0000 0.0000 0.0668(19) Uani 1 2 d SD
N1 N 0.2477(2) 1.02523(17) 0.19813(15) 0.0186(5) Uani 1 1 d .
N2 N 0.4822(2) 1.10988(16) 0.16219(15) 0.0176(4) Uani 1 1 d .
N3 N 0.3307(2) 1.55792(19) -0.05988(16) 0.0275(6) Uani 1 1 d .
N4 N 0.3880(2) 1.35418(17) 0.28197(15) 0.0145(4) Uani 1 1 d .
N5 N 0.4290(2) 1.39867(16) 0.37827(15) 0.0179(5) Uani 1 1 d .
N6 N 0.4619(2) 1.36831(19) 0.52784(16) 0.0228(5) Uani 1 1 d D
H6A H 0.490(3) 1.4309(16) 0.552(2) 0.027 Uiso 1 1 d D
H6B H 0.447(3) 1.324(2) 0.5606(19) 0.027 Uiso 1 1 d D
N7 N 0.8057(2) 0.38689(17) 0.54042(15) 0.0192(5) Uani 1 1 d .
N8 N 0.9022(2) 0.50049(18) 0.71381(16) 0.0200(5) Uani 1 1 d .
N9 N 0.2578(2) -0.00325(19) 0.69081(17) 0.0252(5) Uani 1 1 d .
N10 N 0.8036(2) 0.16004(17) 0.60855(15) 0.0173(5) Uani 1 1 d .
N11 N 0.9017(2) 0.10815(17) 0.56720(15) 0.0202(5) Uani 1 1 d .
N12 N 1.1163(2) 0.1236(2) 0.54839(19) 0.0305(6) Uani 1 1 d D
H12A H 1.108(3) 0.0589(17) 0.511(2) 0.037 Uiso 1 1 d D
H12B H 1.190(2) 0.159(2) 0.550(2) 0.037 Uiso 1 1 d D
O1 O 0.3846(2) 1.64557(16) -0.01149(15) 0.0376(6) Uani 1 1 d .
O2 O 0.2986(3) 1.54264(19) -0.14655(15) 0.0495(7) Uani 1 1 d .
O3 O 0.24929(18) 1.21219(14) 0.11398(12) 0.0217(4) Uani 1 1 d .
O4 O 0.2684(2) -0.09629(17) 0.65248(18) 0.0426(6) Uani 1 1 d .
O5 O 0.1637(2) 0.01966(17) 0.73563(17) 0.0367(5) Uani 1 1 d .
O6 O 0.67190(17) 0.32076(14) 0.71780(13) 0.0207(4) Uani 1 1 d .
O7 O 1.0010(4) 1.0973(3) 0.0536(3) 0.0328(9) Uani 0.50 1 d PD
S1 S 0.35733(7) 1.19448(5) 0.39988(5) 0.02381(17) Uani 1 1 d .
S2 S 1.05394(6) 0.29299(5) 0.66870(5) 0.02223(17) Uani 1 1 d .
Zn1 Zn 0.33853(3) 1.18801(2) 0.23332(2) 0.01598(11) Uani 1 1 d .
Zn2 Zn 0.84109(3) 0.32798(2) 0.65988(2) 0.01788(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N1 C1 C2 122.7(3) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C1 C2 C3 118.2(3) .
C1 C2 H2 120.9 .
C3 C2 H2 120.9 .
C2 C3 C4 119.8(3) .
C2 C3 H3 120.1 .
C4 C3 H3 120.1 .
C3 C4 C5 118.9(3) .
C3 C4 H4 120.5 .
C5 C4 H4 120.5 .
N1 C5 C4 121.1(2) .
N1 C5 C6 116.1(2) .
C4 C5 C6 122.9(2) .
N2 C6 C7 121.6(3) .
N2 C6 C5 115.7(2) .
C7 C6 C5 122.6(2) .
C8 C7 C6 119.2(3) .
C8 C7 H7 120.4 .
C6 C7 H7 120.4 .
C7 C8 C9 119.2(3) .
C7 C8 H8 120.4 .
C9 C8 H8 120.4 .
C10 C9 C8 118.9(3) .
C10 C9 H9 120.6 .
C8 C9 H9 120.6 .
N2 C10 C9 122.4(3) .
N2 C10 H10 118.8 .
C9 C10 H10 118.8 .
O3 C11 C12 118.7(2) .
O3 C11 C16 123.9(2) .
C12 C11 C16 117.3(2) .
C13 C12 C11 122.5(3) .
C13 C12 H12 118.8 .
C11 C12 H12 118.8 .
C12 C13 C14 119.2(2) .
C12 C13 H13 120.4 .
C14 C13 H13 120.4 .
C13 C14 C15 120.6(2) .
C13 C14 N3 120.3(2) .
C15 C14 N3 119.1(2) .
C14 C15 C16 121.4(2) .
C14 C15 H15 119.3 .
C16 C15 H15 119.3 .
C15 C16 C11 118.9(2) .
C15 C16 C17 116.5(2) .
C11 C16 C17 124.4(2) .
N4 C17 C16 125.4(2) .
N4 C17 H17 117.3 .
C16 C17 H17 117.3 .
N5 C18 N6 117.2(2) .
N5 C18 S1 126.72(19) .
N6 C18 S1 116.11(18) .
N7 C19 C20 122.0(3) .
N7 C19 H19 119.0 .
C20 C19 H19 119.0 .
C21 C20 C19 119.2(3) .
C21 C20 H20 120.4 .
C19 C20 H20 120.4 .
C20 C21 C22 118.8(3) .
C20 C21 H21 120.6 .
C22 C21 H21 120.6 .
C21 C22 C23 119.7(3) .
C21 C22 H22 120.1 .
C23 C22 H22 120.1 .
N7 C23 C22 121.4(3) .
N7 C23 C24 115.7(2) .
C22 C23 C24 122.9(3) .
N8 C24 C25 121.5(3) .
N8 C24 C23 115.5(2) .
C25 C24 C23 122.9(3) .
C26 C25 C24 119.1(3) .
C26 C25 H25 120.5 .
C24 C25 H25 120.5 .
C27 C26 C25 119.4(3) .
C27 C26 H26 120.3 .
C25 C26 H26 120.3 .
C26 C27 C28 118.3(3) .
C26 C27 H27 120.8 .
C28 C27 H27 120.8 .
N8 C28 C27 123.2(3) .
N8 C28 H28 118.4 .
C27 C28 H28 118.4 .
O6 C29 C30 119.2(2) .
O6 C29 C34 123.9(2) .
C30 C29 C34 116.8(2) .
C31 C30 C29 123.0(2) .
C31 C30 H30 118.5 .
C29 C30 H30 118.5 .
C30 C31 C32 118.8(2) .
C30 C31 H31 120.6 .
C32 C31 H31 120.6 .
C33 C32 C31 121.0(2) .
C33 C32 N9 120.2(2) .
C31 C32 N9 118.7(2) .
C32 C33 C34 121.1(2) .
C32 C33 H33 119.4 .
C34 C33 H33 119.4 .
C33 C34 C29 119.0(2) .
C33 C34 C35 116.2(2) .
C29 C34 C35 124.6(2) .
N10 C35 C34 124.5(2) .
N10 C35 H35 117.7 .
C34 C35 H35 117.7 .
N11 C36 N12 117.1(2) .
N11 C36 S2 126.2(2) .
N12 C36 S2 116.7(2) .
O7 C37 O7 180.0(4) 2_775
C1 N1 C5 119.2(2) .
C1 N1 Zn1 126.39(18) .
C5 N1 Zn1 114.40(17) .
C6 N2 C10 118.7(2) .
C6 N2 Zn1 115.34(17) .
C10 N2 Zn1 125.97(18) .
O2 N3 O1 122.3(2) .
O2 N3 C14 118.7(2) .
O1 N3 C14 118.9(2) .
C17 N4 N5 114.6(2) .
C17 N4 Zn1 125.61(17) .
N5 N4 Zn1 119.80(15) .
C18 N5 N4 114.7(2) .
C18 N6 H6A 124(2) .
C18 N6 H6B 113(2) .
H6A N6 H6B 122(3) .
C19 N7 C23 119.0(3) .
C19 N7 Zn2 123.0(2) .
C23 N7 Zn2 118.04(18) .
C28 N8 C24 118.5(2) .
C28 N8 Zn2 127.6(2) .
C24 N8 Zn2 113.18(17) .
O4 N9 O5 122.1(2) .
O4 N9 C32 118.7(2) .
O5 N9 C32 119.1(2) .
C35 N10 N11 115.3(2) .
C35 N10 Zn2 126.28(17) .
N11 N10 Zn2 118.28(16) .
C36 N11 N10 113.6(2) .
C36 N12 H12A 123(2) .
C36 N12 H12B 123(2) .
H12A N12 H12B 113(3) .
C11 O3 Zn1 127.78(16) .
C29 O6 Zn2 130.16(16) .
C18 S1 Zn1 95.03(9) .
C36 S2 Zn2 93.65(9) .
O3 Zn1 N4 88.37(8) .
O3 Zn1 N2 96.66(8) .
N4 Zn1 N2 114.89(8) .
O3 Zn1 N1 90.16(8) .
N4 Zn1 N1 166.79(9) .
N2 Zn1 N1 78.33(8) .
O3 Zn1 S1 152.77(6) .
N4 Zn1 S1 82.64(6) .
N2 Zn1 S1 110.45(6) .
N1 Zn1 S1 92.81(6) .
O6 Zn2 N7 102.59(8) .
O6 Zn2 N10 88.67(8) .
N7 Zn2 N10 104.71(9) .
O6 Zn2 N8 96.78(8) .
N7 Zn2 N8 77.17(9) .
N10 Zn2 N8 173.74(8) .
O6 Zn2 S2 146.57(6) .
N7 Zn2 S2 110.80(6) .
N10 Zn2 S2 81.44(6) .
N8 Zn2 S2 92.31(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(3) .
C1 C2 1.380(4) .
C1 H1 0.9300 .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C4 C5 1.391(4) .
C4 H4 0.9300 .
C5 N1 1.352(3) .
C5 C6 1.495(4) .
C6 N2 1.348(3) .
C6 C7 1.397(4) .
C7 C8 1.376(4) .
C7 H7 0.9300 .
C8 C9 1.392(4) .
C8 H8 0.9300 .
C9 C10 1.380(4) .
C9 H9 0.9300 .
C10 N2 1.352(3) .
C10 H10 0.9300 .
C11 O3 1.303(3) .
C11 C12 1.424(4) .
C11 C16 1.430(3) .
C12 C13 1.375(4) .
C12 H12 0.9300 .
C13 C14 1.386(4) .
C13 H13 0.9300 .
C14 C15 1.386(4) .
C14 N3 1.455(3) .
C15 C16 1.401(4) .
C15 H15 0.9300 .
C16 C17 1.441(3) .
C17 N4 1.298(3) .
C17 H17 0.9300 .
C18 N5 1.318(3) .
C18 N6 1.344(3) .
C18 S1 1.736(2) .
C19 N7 1.330(3) .
C19 C20 1.389(4) .
C19 H19 0.9300 .
C20 C21 1.368(5) .
C20 H20 0.9300 .
C21 C22 1.368(4) .
C21 H21 0.9300 .
C22 C23 1.386(4) .
C22 H22 0.9300 .
C23 N7 1.338(3) .
C23 C24 1.484(4) .
C24 N8 1.351(4) .
C24 C25 1.393(4) .
C25 C26 1.383(4) .
C25 H25 0.9300 .
C26 C27 1.382(5) .
C26 H26 0.9300 .
C27 C28 1.384(4) .
C27 H27 0.9300 .
C28 N8 1.334(3) .
C28 H28 0.9300 .
C29 O6 1.295(3) .
C29 C30 1.425(4) .
C29 C34 1.447(3) .
C30 C31 1.375(4) .
C30 H30 0.9300 .
C31 C32 1.393(4) .
C31 H31 0.9300 .
C32 C33 1.393(4) .
C32 N9 1.442(3) .
C33 C34 1.398(4) .
C33 H33 0.9300 .
C34 C35 1.458(3) .
C35 N10 1.299(3) .
C35 H35 0.9300 .
C36 N11 1.323(3) .
C36 N12 1.344(4) .
C36 S2 1.750(3) .
C37 O7 1.316(3) 2_775
C37 O7 1.316(3) .
N1 Zn1 2.127(2) .
N2 Zn1 2.107(2) .
N3 O2 1.229(3) .
N3 O1 1.232(3) .
N4 N5 1.385(3) .
N4 Zn1 2.089(2) .
N6 H6A 0.812(18) .
N6 H6B 0.817(18) .
N7 Zn2 2.058(2) .
N8 Zn2 2.185(2) .
N9 O4 1.229(3) .
N9 O5 1.235(3) .
N10 N11 1.392(3) .
N10 Zn2 2.107(2) .
N12 H12A 0.873(18) .
N12 H12B 0.842(18) .
O3 Zn1 2.0181(18) .
O6 Zn2 1.9923(18) .
S1 Zn1 2.3504(10) .
S2 Zn2 2.3587(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C1 C2 C3 1.2(4)
C1 C2 C3 C4 0.2(4)
C2 C3 C4 C5 -0.8(4)
C3 C4 C5 N1 0.1(4)
C3 C4 C5 C6 -179.1(2)
N1 C5 C6 N2 -3.1(3)
C4 C5 C6 N2 176.1(2)
N1 C5 C6 C7 179.1(2)
C4 C5 C6 C7 -1.7(4)
N2 C6 C7 C8 0.2(4)
C5 C6 C7 C8 178.0(2)
C6 C7 C8 C9 -0.8(4)
C7 C8 C9 C10 0.3(4)
C8 C9 C10 N2 0.9(4)
O3 C11 C12 C13 -179.2(3)
C16 C11 C12 C13 3.0(4)
C11 C12 C13 C14 -1.7(4)
C12 C13 C14 C15 -1.3(4)
C12 C13 C14 N3 179.1(3)
C13 C14 C15 C16 3.0(4)
N3 C14 C15 C16 -177.4(2)
C14 C15 C16 C11 -1.6(4)
C14 C15 C16 C17 -177.9(2)
O3 C11 C16 C15 -178.9(2)
C12 C11 C16 C15 -1.3(4)
O3 C11 C16 C17 -3.0(4)
C12 C11 C16 C17 174.7(3)
C15 C16 C17 N4 -172.9(2)
C11 C16 C17 N4 11.1(4)
N7 C19 C20 C21 -1.2(5)
C19 C20 C21 C22 0.1(5)
C20 C21 C22 C23 0.4(4)
C21 C22 C23 N7 0.1(4)
C21 C22 C23 C24 179.8(3)
N7 C23 C24 N8 -5.1(3)
C22 C23 C24 N8 175.2(2)
N7 C23 C24 C25 173.7(2)
C22 C23 C24 C25 -6.0(4)
N8 C24 C25 C26 0.6(4)
C23 C24 C25 C26 -178.1(3)
C24 C25 C26 C27 0.3(4)
C25 C26 C27 C28 -0.7(4)
C26 C27 C28 N8 0.4(4)
O6 C29 C30 C31 -174.5(2)
C34 C29 C30 C31 5.2(4)
C29 C30 C31 C32 -1.6(4)
C30 C31 C32 C33 -2.3(4)
C30 C31 C32 N9 172.9(2)
C31 C32 C33 C34 2.3(4)
N9 C32 C33 C34 -172.7(2)
C32 C33 C34 C29 1.4(4)
C32 C33 C34 C35 177.0(2)
O6 C29 C34 C33 174.7(2)
C30 C29 C34 C33 -5.0(3)
O6 C29 C34 C35 -0.4(4)
C30 C29 C34 C35 179.9(2)
C33 C34 C35 N10 -176.6(2)
C29 C34 C35 N10 -1.4(4)
C2 C1 N1 C5 -2.0(4)
C2 C1 N1 Zn1 179.05(19)
C4 C5 N1 C1 1.3(4)
C6 C5 N1 C1 -179.5(2)
C4 C5 N1 Zn1 -179.61(19)
C6 C5 N1 Zn1 -0.4(3)
C7 C6 N2 C10 0.9(4)
C5 C6 N2 C10 -177.0(2)
C7 C6 N2 Zn1 -177.14(19)
C5 C6 N2 Zn1 5.0(3)
C9 C10 N2 C6 -1.5(4)
C9 C10 N2 Zn1 176.35(19)
C13 C14 N3 O2 -5.2(4)
C15 C14 N3 O2 175.2(3)
C13 C14 N3 O1 176.6(3)
C15 C14 N3 O1 -3.0(4)
C16 C17 N4 N5 -176.5(2)
C16 C17 N4 Zn1 2.4(4)
N6 C18 N5 N4 178.0(2)
S1 C18 N5 N4 -2.5(3)
C17 N4 N5 C18 172.0(2)
Zn1 N4 N5 C18 -7.0(3)
C20 C19 N7 C23 1.7(4)
C20 C19 N7 Zn2 -179.5(2)
C22 C23 N7 C19 -1.1(4)
C24 C23 N7 C19 179.1(2)
C22 C23 N7 Zn2 179.97(19)
C24 C23 N7 Zn2 0.2(3)
C27 C28 N8 C24 0.4(4)
C27 C28 N8 Zn2 169.7(2)
C25 C24 N8 C28 -0.9(4)
C23 C24 N8 C28 177.9(2)
C25 C24 N8 Zn2 -171.7(2)
C23 C24 N8 Zn2 7.1(3)
C33 C32 N9 O4 -2.5(4)
C31 C32 N9 O4 -177.7(2)
C33 C32 N9 O5 174.5(2)
C31 C32 N9 O5 -0.7(4)
C34 C35 N10 N11 176.8(2)
C34 C35 N10 Zn2 -7.3(4)
N12 C36 N11 N10 -177.3(2)
S2 C36 N11 N10 4.9(3)
C35 N10 N11 C36 -166.0(2)
Zn2 N10 N11 C36 17.7(3)
C12 C11 O3 Zn1 164.11(19)
C16 C11 O3 Zn1 -18.3(4)
C30 C29 O6 Zn2 -168.50(17)
C34 C29 O6 Zn2 11.8(4)
N5 C18 S1 Zn1 8.6(2)
N6 C18 S1 Zn1 -171.96(19)
N11 C36 S2 Zn2 -20.1(2)
N12 C36 S2 Zn2 162.1(2)
C11 O3 Zn1 N4 23.0(2)
C11 O3 Zn1 N2 -91.9(2)
C11 O3 Zn1 N1 -170.1(2)
C11 O3 Zn1 S1 93.4(2)
C17 N4 Zn1 O3 -15.0(2)
N5 N4 Zn1 O3 163.91(18)
C17 N4 Zn1 N2 81.6(2)
N5 N4 Zn1 N2 -99.50(18)
C17 N4 Zn1 N1 -98.7(4)
N5 N4 Zn1 N1 80.2(4)
C17 N4 Zn1 S1 -169.2(2)
N5 N4 Zn1 S1 9.68(16)
C6 N2 Zn1 O3 -92.77(18)
C10 N2 Zn1 O3 89.3(2)
C6 N2 Zn1 N4 175.93(16)
C10 N2 Zn1 N4 -1.9(2)
C6 N2 Zn1 N1 -3.99(17)
C10 N2 Zn1 N1 178.1(2)
C6 N2 Zn1 S1 84.65(17)
C10 N2 Zn1 S1 -93.2(2)
C1 N1 Zn1 O3 -81.9(2)
C5 N1 Zn1 O3 99.03(18)
C1 N1 Zn1 N4 1.6(5)
C5 N1 Zn1 N4 -177.4(3)
C1 N1 Zn1 N2 -178.7(2)
C5 N1 Zn1 N2 2.26(17)
C1 N1 Zn1 S1 71.0(2)
C5 N1 Zn1 S1 -108.05(17)
C18 S1 Zn1 O3 -79.63(14)
C18 S1 Zn1 N4 -7.91(10)
C18 S1 Zn1 N2 105.97(10)
C18 S1 Zn1 N1 -175.45(10)
C29 O6 Zn2 N7 89.9(2)
C29 O6 Zn2 N10 -14.9(2)
C29 O6 Zn2 N8 168.2(2)
C29 O6 Zn2 S2 -87.1(2)
C19 N7 Zn2 O6 -82.0(2)
C23 N7 Zn2 O6 96.86(19)
C19 N7 Zn2 N10 10.0(2)
C23 N7 Zn2 N10 -171.18(18)
C19 N7 Zn2 N8 -176.2(2)
C23 N7 Zn2 N8 2.66(18)
C19 N7 Zn2 S2 96.2(2)
C23 N7 Zn2 S2 -84.91(19)
C35 N10 Zn2 O6 12.4(2)
N11 N10 Zn2 O6 -171.85(18)
C35 N10 Zn2 N7 -90.3(2)
N11 N10 Zn2 N7 85.49(18)
C35 N10 Zn2 S2 160.3(2)
N11 N10 Zn2 S2 -23.89(16)
C28 N8 Zn2 O6 83.4(2)
C24 N8 Zn2 O6 -106.77(18)
C28 N8 Zn2 N7 -175.1(2)
C24 N8 Zn2 N7 -5.35(17)
C28 N8 Zn2 S2 -64.3(2)
C24 N8 Zn2 S2 105.46(17)
C36 S2 Zn2 O6 93.31(13)
C36 S2 Zn2 N7 -83.55(11)
C36 S2 Zn2 N10 19.01(10)
C36 S2 Zn2 N8 -160.70(10)
